REMARK Name = BDB060812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.149 3.346 1.310 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.268 1.856 1.303 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -3.447 1.151 0.874 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -3.323 -0.229 0.965 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.398 -1.046 0.575 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.521 -0.420 0.145 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -5.566 0.922 0.085 0.00 0.00 +0.165 A ATOM 8 S LIG 1 -1.787 -0.653 1.604 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -4.576 1.752 0.425 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -1.269 0.977 1.699 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.807 1.525 -0.395 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.007 2.889 -0.499 0.00 0.00 +0.127 A ATOM 13 N LIG 1 -8.146 3.473 -0.940 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -9.130 2.653 -1.310 0.00 0.00 +0.213 A ATOM 15 N LIG 1 -9.073 1.322 -1.239 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -7.910 0.792 -0.791 0.00 0.00 +0.127 A BRANCH 14 17 ATOM 17 N LIG 1 -10.306 3.220 -1.750 0.00 0.00 -0.327 N ATOM 18 H LIG 1 -10.394 4.155 -1.377 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -11.072 2.581 -1.595 0.00 0.00 +0.145 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 5 20 ATOM 20 N LIG 1 -4.355 -2.452 0.622 0.00 0.00 -0.310 N ATOM 21 C LIG 1 -5.684 -3.101 0.713 0.00 0.00 +0.134 C ATOM 22 C LIG 1 -6.165 -3.574 -0.666 0.00 0.00 +0.178 C ATOM 23 O LIG 1 -5.287 -4.538 -1.273 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -3.927 -4.427 -0.825 0.00 0.00 +0.178 C ATOM 25 C LIG 1 -3.520 -2.984 -0.485 0.00 0.00 +0.134 C ENDBRANCH 5 20 BRANCH 10 26 ATOM 26 C LIG 1 0.120 1.282 2.206 0.00 0.00 +0.127 C BRANCH 26 27 ATOM 27 N LIG 1 1.167 0.790 1.302 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 2.479 0.756 1.962 0.00 0.00 +0.104 C ATOM 29 C LIG 1 3.575 0.243 1.009 0.00 0.00 +0.123 C ATOM 30 N LIG 1 3.657 1.018 -0.233 0.00 0.00 -0.293 N ATOM 31 C LIG 1 4.832 1.142 -0.985 0.00 0.00 +0.282 C ATOM 32 O LIG 1 4.971 2.073 -1.778 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 2.597 1.997 -0.449 0.00 0.00 +0.123 C ATOM 34 C LIG 1 1.209 1.501 0.007 0.00 0.00 +0.104 C BRANCH 31 35 ATOM 35 C LIG 1 5.854 0.128 -0.806 0.00 0.00 +0.191 A ATOM 36 O LIG 1 7.155 0.536 -0.705 0.00 0.00 -0.449 OA ATOM 37 C LIG 1 7.932 -0.573 -0.550 0.00 0.00 +0.148 A ATOM 38 C LIG 1 7.135 -1.714 -0.590 0.00 0.00 +0.022 A ATOM 39 C LIG 1 7.749 -2.976 -0.484 0.00 0.00 +0.012 A ATOM 40 C LIG 1 9.141 -3.044 -0.339 0.00 0.00 +0.002 A ATOM 41 C LIG 1 9.915 -1.882 -0.296 0.00 0.00 +0.017 A ATOM 42 C LIG 1 9.320 -0.612 -0.402 0.00 0.00 +0.079 A ATOM 43 C LIG 1 5.802 -1.254 -0.746 0.00 0.00 +0.063 A BRANCH 42 44 ATOM 44 C LIG 1 10.117 0.625 -0.321 0.00 0.00 +0.245 C ATOM 45 O LIG 1 9.728 1.621 0.270 0.00 0.00 -0.270 OA ATOM 46 N LIG 1 11.335 0.603 -0.946 0.00 0.00 -0.325 N ATOM 47 H LIG 1 11.806 1.498 -1.007 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 11.548 -0.082 -1.658 0.00 0.00 +0.145 HD ENDBRANCH 42 44 ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 7